1-[2-[ethyl-(2-hydroxy-2-methylpropyl)amino]ethylamino]-4-methylthioxanthen-9-one

C22H28N2O2S — CID 21793

IUPAC1-[2-[ethyl-(2-hydroxy-2-methylpropyl)amino]ethylamino]-4-methylthioxanthen-9-one
SMILESCCN(CCNc1ccc(C)c2sc3ccccc3c(=O)c12)CC(C)(C)O
InChIInChI=1S/C22H28N2O2S/c1-5-24(14-22(3,4)26)13-12-23-17-11-10-15(2)21-19(17)20(25)16-8-6-7-9-18(16)27-21/h6-11,23,26H,5,12-14H2,1-4H3
InChIKeyATQREMXMJIWUIN-UHFFFAOYSA-N
MW384.55 g/mol
LogP4.23
Rot. Bonds7

About 1-[2-[ethyl-(2-hydroxy-2-methylpropyl)amino]ethylamino]-4-methylthioxanthen-9-one

1-[2-[ethyl-(2-hydroxy-2-methylpropyl)amino]ethylamino]-4-methylthioxanthen-9-one (PubChem CID 21793) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is 1-[2-[ethyl-(2-hydroxy-2-methylpropyl)amino]ethylamino]-4-methylthioxanthen-9-one.

Molecular Properties

Compound Name1-[2-[ethyl-(2-hydroxy-2-methylpropyl)amino]ethylamino]-4-methylthioxanthen-9-one
PubChem CID21793
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC Name1-[2-[ethyl-(2-hydroxy-2-methylpropyl)amino]ethylamino]-4-methylthioxanthen-9-one
SMILESCCN(CCNc1ccc(C)c2sc3ccccc3c(=O)c12)CC(C)(C)O
InChIInChI=1S/C22H28N2O2S/c1-5-24(14-22(3,4)26)13-12-23-17-11-10-15(2)21-19(17)20(25)16-8-6-7-9-18(16)27-21/h6-11,23,26H,5,12-14H2,1-4H3
InChIKeyATQREMXMJIWUIN-UHFFFAOYSA-N
XLogP4.23
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[ethyl-(2-hydroxy-2-methylpropyl)amino]ethylamino]-4-methylthioxanthen-9-one?
The IUPAC name of 1-[2-[ethyl-(2-hydroxy-2-methylpropyl)amino]ethylamino]-4-methylthioxanthen-9-one (CID 21793) is 1-[2-[ethyl-(2-hydroxy-2-methylpropyl)amino]ethylamino]-4-methylthioxanthen-9-one.
What is the SMILES notation for 1-[2-[ethyl-(2-hydroxy-2-methylpropyl)amino]ethylamino]-4-methylthioxanthen-9-one?
The canonical SMILES for 1-[2-[ethyl-(2-hydroxy-2-methylpropyl)amino]ethylamino]-4-methylthioxanthen-9-one is CCN(CCNc1ccc(C)c2sc3ccccc3c(=O)c12)CC(C)(C)O.
What is the InChIKey of 1-[2-[ethyl-(2-hydroxy-2-methylpropyl)amino]ethylamino]-4-methylthioxanthen-9-one?
The InChIKey is ATQREMXMJIWUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-5-24(14-22(3,4)26)13-12-23-17-11-10-15(2)21-19(17)20(25)16-8-6-7-9-18(16)27-21/h6-11,23,26H,5,12-14H2,1-4H3.
What are the key properties of 1-[2-[ethyl-(2-hydroxy-2-methylpropyl)amino]ethylamino]-4-methylthioxanthen-9-one?
1-[2-[ethyl-(2-hydroxy-2-methylpropyl)amino]ethylamino]-4-methylthioxanthen-9-one has a molecular weight of 384.55 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[ethyl-(2-hydroxy-2-methylpropyl)amino]ethylamino]-4-methylthioxanthen-9-one is sourced from PubChem (CID 21793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).